e3fp.pipeline module¶
Functions for various pipeline use cases.
Author: Seth Axen E-mail: seth.axen@gmail.com
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confs_from_smiles
(smiles, name, confgen_params={}, save=False)[source]¶ Generate conformations of molecule from SMILES string.
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fprints_from_fprints_dict
(fprints_dict, level=-1)[source]¶ Get fingerprint at level from dict of level to fingerprint.
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fprints_from_mol
(mol, fprint_params={}, save=False)[source]¶ Generate fingerprints for all first conformers in mol.
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fprints_from_sdf
(sdf_file, fprint_params={}, save=False)[source]¶ Generate fingerprints from conformers in an SDF file.
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fprints_from_smiles
(smiles, name, confgen_params={}, fprint_params={}, save=False)[source]¶ Generate conformers and fingerprints from a SMILES string.